methyl (1-phenyl-1-benzothiophen-1-yl) sulfate

C15H14O4S2 — CID 176653935

IUPACmethyl (1-phenyl-1-benzothiophen-1-yl) sulfate
SMILESCOS(=O)(=O)OS1(c2ccccc2)C=Cc2ccccc21
InChIInChI=1S/C15H14O4S2/c1-18-21(16,17)19-20(14-8-3-2-4-9-14)12-11-13-7-5-6-10-15(13)20/h2-12H,1H3
InChIKeyNEWZVZKEPUBWBW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.72
Rot. Bonds4

About methyl (1-phenyl-1-benzothiophen-1-yl) sulfate

methyl (1-phenyl-1-benzothiophen-1-yl) sulfate (PubChem CID 176653935) has the molecular formula C15H14O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (1-phenyl-1-benzothiophen-1-yl) sulfate.

Molecular Properties

Compound Namemethyl (1-phenyl-1-benzothiophen-1-yl) sulfate
PubChem CID176653935
Molecular FormulaC15H14O4S2
Molecular Weight322.41 g/mol
Exact Mass322.03
IUPAC Namemethyl (1-phenyl-1-benzothiophen-1-yl) sulfate
SMILESCOS(=O)(=O)OS1(c2ccccc2)C=Cc2ccccc21
InChIInChI=1S/C15H14O4S2/c1-18-21(16,17)19-20(14-8-3-2-4-9-14)12-11-13-7-5-6-10-15(13)20/h2-12H,1H3
InChIKeyNEWZVZKEPUBWBW-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (5-phenyldibenzothiophen-5-yl) sulfate
CID 153470135
benzene;dimethyl sulfate
CID 87950048
(diphenyl-λ3-iodanyl) methyl sulfate
CID 140653140
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140582037
[5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
CID 170590877
dimethyl sulfate;phenol;piperazine
CID 158647991
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
CID 157418553
methyl hydrogen sulfate;phenol
CID 174688864
methoxysulfonyl N-methylbenzenecarboximidate
CID 151610098
[(E)-3,3-dimethoxy-1-phenylprop-1-en-2-yl] methyl sulfate
CID 177483159

Frequently Asked Questions

What is the IUPAC name of methyl (1-phenyl-1-benzothiophen-1-yl) sulfate?
The IUPAC name of methyl (1-phenyl-1-benzothiophen-1-yl) sulfate (CID 176653935) is methyl (1-phenyl-1-benzothiophen-1-yl) sulfate.
What is the SMILES notation for methyl (1-phenyl-1-benzothiophen-1-yl) sulfate?
The canonical SMILES for methyl (1-phenyl-1-benzothiophen-1-yl) sulfate is COS(=O)(=O)OS1(c2ccccc2)C=Cc2ccccc21.
What is the InChIKey of methyl (1-phenyl-1-benzothiophen-1-yl) sulfate?
The InChIKey is NEWZVZKEPUBWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S2/c1-18-21(16,17)19-20(14-8-3-2-4-9-14)12-11-13-7-5-6-10-15(13)20/h2-12H,1H3.
What are the key properties of methyl (1-phenyl-1-benzothiophen-1-yl) sulfate?
methyl (1-phenyl-1-benzothiophen-1-yl) sulfate has a molecular weight of 322.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-phenyl-1-benzothiophen-1-yl) sulfate is sourced from PubChem (CID 176653935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).